Molecular structure of trifluorophosphine tetraborane(8), B4H8PF3, as determined in the gas phase by electron diffraction and ab initio computations

Electron diffraction and ab initio calculations were done to study the gas phase molecular structure of trifluorophosphine tetraborane(8), B4H8PF3. The results fit the properties of a model of the gas as consisting only of the endo conformer in Cs symmetry with the PF3 group staggered in relation to the B(1)-H(1) bond. At the MP2/TZP//MP2/TZP + ZPE(HF/6-31G*) level, the exo conformer was predicted to represent about 2% of the compound vapor which is in accordance with the nuclear magnetic resonance spectrum obtained.